ACCESSION: MSBNK-Eawag_Additional_Specs-ET161202
RECORD_TITLE: PRI_303.1340_15.8; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1612

CH$NAME: PRI_303.1340_15.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₆H₁₈N₂O₄
CH$EXACT_MASS: 302.1267
CH$SMILES: COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O
CH$IUPAC: InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)
CH$LINK: INCHIKEY HWLCTPIUUFQVEK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10891603
CH$LINK: PUBCHEM CID:133052762

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7

PK$SPLASH: splash10-0udi-0019000000-4180da2ddde9a36f8bf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.0812 C11H11N2O2+ 1 203.0815 -1.55
  253.0976 C15H13N2O2+ 1 253.0972 1.8
  257.1519 C15H19N3O+ 1 257.1523 -1.38
  285.1221 C16H17N2O3+ 1 285.1234 -4.45
  303.1338 C16H19N2O4+ 1 303.1339 -0.44
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  203.0812 19189.7 91
  253.0976 3374.5 16
  257.1519 6165.3 29
  285.1221 5065.7 24
  303.1338 210053 999
//